(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H18Cl2N4O — CID 136667989

About (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667989) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136667989
• Molecular Formula: C19H18Cl2N4O
• Molecular Weight: 389.29 g/mol
• Exact Mass: 388.09
• IUPAC Name: (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: CCOc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2)cc1Cl
• InChI: InChI=1S/C19H18Cl2N4O/c1-2-26-18-8-7-12(9-15(18)21)16-10-17(13-5-3-4-6-14(13)20)25-19(24-16)22-11-23-25/h3-9,11,16-17H,2,10H2,1H3,(H,22,23,24)/t16-,17+/m1/s1
• InChIKey: INUVTMURWNFTCG-SJORKVTESA-N
• XLogP: 5.13
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.29
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667989) is (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2)cc1Cl.

What is the InChIKey of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is INUVTMURWNFTCG-SJORKVTESA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c1-2-26-18-8-7-12(9-15(18)21)16-10-17(13-5-3-4-6-14(13)20)25-19(24-16)22-11-23-25/h3-9,11,16-17H,2,10H2,1H3,(H,22,23,24)/t16-,17+/m1/s1.

What are the key properties of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).